UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41720731
41720731
41720736
41720736
41720746
41720746
41720751
41720751
41720756
41720756

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Popular Name: [(3S)-1-(5-quinolyl)pyrrolidin-3-yl]methanamine [(3S)-1-(5-quinolyl)pyrrolidin-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.85 -53.58 3 3 1 44 228.319 2 ↓
Mid Mid (pH 6-8) 1.61 4.27 -86.73 4 3 2 45 229.327 2 ↓

Analogs

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Popular Name: [(3R)-1-(5-quinolyl)pyrrolidin-3-yl]methanamine [(3R)-1-(5-quinolyl)pyrrolidin-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.86 -53.56 3 3 1 44 228.319 2 ↓
Mid Mid (pH 6-8) 1.61 4.27 -86.65 4 3 2 45 229.327 2 ↓

Analogs

42393340
42393340
42393344
42393344

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Popular Name: (2S)-1-(8-amino-5-quinolyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(8-amino-5-quinolyl)-N,N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 5.52 -12.56 2 5 0 62 284.363 2 ↓
Lo Low (pH 4.5-6) 1.03 6.01 -39.26 3 5 1 64 285.371 2 ↓

Analogs

42393340
42393340
42393344
42393344

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Popular Name: (2R)-1-(8-amino-5-quinolyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(8-amino-5-quinolyl)-N,N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 5.58 -12.29 2 5 0 62 284.363 2 ↓
Lo Low (pH 4.5-6) 1.03 6.07 -38.67 3 5 1 64 285.371 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-8-amine 5-[(3R)-3-(dimethylamino)pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 6.52 -39.94 3 4 1 47 257.361 2 ↓
Hi High (pH 8-9.5) 1.88 4.11 -5.09 2 4 0 45 256.353 2 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-8-amine 5-[(3S)-3-(dimethylamino)pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 6.52 -39.65 3 4 1 47 257.361 2 ↓
Hi High (pH 8-9.5) 1.88 4.14 -5.3 2 4 0 45 256.353 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]quinolin-8-amine 5-[(3R)-3-(diethylamino)pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.58 -37.75 3 4 1 47 285.415 4 ↓
Hi High (pH 8-9.5) 2.64 5.46 -4.8 2 4 0 45 284.407 4 ↓

Analogs

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Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]quinolin-8-amine 5-[(3S)-3-(diethylamino)pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.57 -37.4 3 4 1 47 285.415 4 ↓
Hi High (pH 8-9.5) 2.64 5.49 -4.87 2 4 0 45 284.407 4 ↓

Analogs

44689351
44689351
44689353
44689353
44725718
44725718
45650134
45650134

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Popular Name: (3R)-N-propyl-1-(5-quinolyl)pyrrolidin-3-amine (3R)-N-propyl-1-(5-quinolyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 7.97 -46.07 2 3 1 33 256.373 4 ↓
Lo Low (pH 4.5-6) 3.08 8.39 -84.06 3 3 2 34 257.381 4 ↓

Analogs

44689351
44689351
44689353
44689353
44725718
44725718
45650134
45650134

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Popular Name: (3S)-N-propyl-1-(5-quinolyl)pyrrolidin-3-amine (3S)-N-propyl-1-(5-quinolyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 7.99 -45.86 2 3 1 33 256.373 4 ↓
Lo Low (pH 4.5-6) 3.08 8.41 -83.31 3 3 2 34 257.381 4 ↓

Analogs

44689351
44689351
44689353
44689353
45650134
45650134
45654179
45654179
45654181
45654181

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Popular Name: (3R)-N-ethyl-1-(5-quinolyl)pyrrolidin-3-amine (3R)-N-ethyl-1-(5-quinolyl)pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 7.21 -45.13 2 3 1 33 242.346 3 ↓
Mid Mid (pH 6-8) 2.58 7.63 -82.69 3 3 2 34 243.354 3 ↓

Analogs

44689351
44689351
44689353
44689353
45650134
45650134
45654179
45654179
45654181
45654181

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-1-(5-quinolyl)pyrrolidin-3-amine (3S)-N-ethyl-1-(5-quinolyl)pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 7.23 -44.9 2 3 1 33 242.346 3 ↓
Mid Mid (pH 6-8) 2.58 7.65 -81.87 3 3 2 34 243.354 3 ↓

Analogs

45650134
45650134

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Popular Name: (3R)-N-methyl-1-(5-quinolyl)pyrrolidin-3-amine (3R)-N-methyl-1-(5-quinolyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 6.38 -46.29 2 3 1 33 228.319 2 ↓
Mid Mid (pH 6-8) 2.20 6.81 -83.28 3 3 2 34 229.327 2 ↓

Analogs

45650134
45650134

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Popular Name: (3S)-N-methyl-1-(5-quinolyl)pyrrolidin-3-amine (3S)-N-methyl-1-(5-quinolyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 6.39 -45.99 2 3 1 33 228.319 2 ↓
Mid Mid (pH 6-8) 2.20 6.82 -82.21 3 3 2 34 229.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-quinolyl)pyrrolidin-3-amine (3S)-1-(5-quinolyl)pyrrolidin-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 4.6 -51.71 3 3 1 44 214.292 1 ↓
Mid Mid (pH 6-8) 1.30 5.02 -88.09 4 3 2 45 215.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-quinolyl)pyrrolidin-3-amine (3R)-1-(5-quinolyl)pyrrolidin-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 4.61 -51.37 3 3 1 44 214.292 1 ↓
Mid Mid (pH 6-8) 1.30 5.03 -87.05 4 3 2 45 215.3 1 ↓

Parameters Provided:

ring.id = 46495
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 46495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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